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[ CAS No. 1308298-23-8 ] {[proInfo.proName]}

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Chemical Structure| 1308298-23-8
Chemical Structure| 1308298-23-8
Structure of 1308298-23-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1308298-23-8 ]

CAS No. :1308298-23-8 MDL No. :MFCD10696932
Formula : C5H4BF3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OEZMIKKBMMAABO-UHFFFAOYSA-N
M.W : 191.90 Pubchem ID :55263556
Synonyms :

Calculated chemistry of [ 1308298-23-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.86
TPSA : 66.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.03
Log Po/w (WLOGP) : 0.33
Log Po/w (MLOGP) : -1.01
Log Po/w (SILICOS-IT) : -0.5
Consensus Log Po/w : -0.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.26
Solubility : 10.6 mg/ml ; 0.0552 mol/l
Class : Very soluble
Log S (Ali) : -0.97
Solubility : 20.4 mg/ml ; 0.106 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.43
Solubility : 7.08 mg/ml ; 0.0369 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 1308298-23-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1308298-23-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 1308298-23-8 ]
  • Downstream synthetic route of [ 1308298-23-8 ]

[ 1308298-23-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 799557-86-1 ]
  • [ 5419-55-6 ]
  • [ 1308298-23-8 ]
YieldReaction ConditionsOperation in experiment
67.2% With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 2 h; Inert atmosphere To a solution of 5-bromo-2-(trifluoromethyl)pyrimidine (700.6 mg, 3.1mmol) and(iPrO)3B (1.1 mL, 4.7mmol) in THF (10 mL) was added dropwise n-BuLi (1.7 mL , 2.4M in hexane, 4.0 mmol) at -78oC. The mixture was stirred at the same temperature for 2 h and quenched with water. The solvent was removed under reduced pressure and the residue was extracted with Ether (2 x 40 mL). The aqueous layer was separated, then adjusted to pH 6 with 1N HCl and extracted with EA (3 x 40 mL). Combined organic layers were washed with brine, dried over Na2SO4, and concentrated to give the title product (400 mg, 67.2percent yield) as a white solid. Retention time (LC-MS): 0.66 min. MH+ 193
Reference: [1] Patent: WO2016/44792, 2016, A1, . Location in patent: Page/Page column 105; 106
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